GENERAL INFO

Title: 000152324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -897.937318464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1442 -1.2192 0.2184 1.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6348 -82.5430 -78.8635 -0.8123 5.0894 4.1408

JOB |

Energies

Energy Value Units
SCF Done: -897.937301397 Eh
Zero-point correction 0.190387 Eh
Thermal correction to Energy 0.203253 Eh
Thermal correction to Enthalpy 0.204197 Eh
Thermal correction to Gibbs Free Energy 0.147234 Eh
Sum of electronic and zero-point Energies -897.746915 Eh
Sum of electronic and thermal Energies -897.734048 Eh
Sum of electronic and thermal Enthalpies -897.733104 Eh
Sum of electronic and thermal Free Energies -897.790068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1729 -0.2877 1.2011 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9274 -79.2220 -82.0421 5.4061 -0.8653 4.4128

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